CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192293_t0 (105925)

Formula C₉H₁₂N₂

MW 148.21

InChIKey WBJYPKOZOKJWSD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 1.8219

PSA 25.78

MR 46.07

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.64155

PM7_Total_Energy_ev -1639.34273

PM7_Electronic_Energy_ev -8896.13475

PM7_Dipole_Debye 1.06467

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.794

PM7_LUMO_Energy_ev -0.385

PM7_COSMO_Area_square_ang 200.87

PM7_COSMO_Volue_cubic_ang 203.37

PM7_Electron_Affinity_ev 0.385

PM7_Ionization_Energy_ev 9.794

PM7_Energy_Gap_ev 9.409

PM7_Global_Hardness_ev 4.7045

PM7_Global_Softness_ev 0.2125624402168137

PM7_Chemical_Potential_ev -5.0895

PM7_Electronigativity_ev 5.0895

PM7_Back_Donation_Energy_ev -1.176125

PM7_Electrophilicity_ev 2.7530035338505687

OPENEYE_Name 5-allyl-2,3-dimethyl-pyrazine

SMILES c1c(nc(c(n1)C)C)CC=C

Canonical_SMILES Cc1nc(CC=C)cnc1C

InChI 1/C9H12N2/c1-4-5-9-6-10-7(2)8(3)11-9/h4,6H,1,5H2,2-3H3

InChI_3D 1S/C9H12N2/c1-4-5-9-6-10-7(2)8(3)11-9/h4,6H,1,5H2,2-3H3

AuxInfo 1/0/N:5,7,8,6,9,1,3,4,2,10,11/rA:23nCCCCCCCCCNNHHHHHHHHHHHH/rB:d1;;s3;;d5;s3;s4;s2s6;s1d3;s2d4;s1;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-1.7378,3.0001,0;-1.7349,2.0001,0;2.6001,-.5012,0;2.6023,1.5026,0;-.8675,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;-.4327,-.2506,0;-2.1716,3.2488,0;-1.3055,3.2513,0;-2.1672,1.7488,0;2.8507,-.0685,0;2.3495,-.9339,0;3.0328,-.7518,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-1.1162,1.0689,0;-.6187,1.9363,0;

Duplicates ChEBI192293_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192293_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192293_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192293_t0.sdf

Formula	C₉H₁₂N₂
MW	148.21
InChIKey	WBJYPKOZOKJWSD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	1.8219
PSA	25.78
MR	46.07
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.64155
PM7_Total_Energy_ev	-1639.34273
PM7_Electronic_Energy_ev	-8896.13475
PM7_Dipole_Debye	1.06467
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.794
PM7_LUMO_Energy_ev	-0.385
PM7_COSMO_Area_square_ang	200.87
PM7_COSMO_Volue_cubic_ang	203.37
PM7_Electron_Affinity_ev	0.385
PM7_Ionization_Energy_ev	9.794
PM7_Energy_Gap_ev	9.409
PM7_Global_Hardness_ev	4.7045
PM7_Global_Softness_ev	0.2125624402168137
PM7_Chemical_Potential_ev	-5.0895
PM7_Electronigativity_ev	5.0895
PM7_Back_Donation_Energy_ev	-1.176125
PM7_Electrophilicity_ev	2.7530035338505687
OPENEYE_Name	5-allyl-2,3-dimethyl-pyrazine
SMILES	c1c(nc(c(n1)C)C)CC=C
Canonical_SMILES	Cc1nc(CC=C)cnc1C
InChI	1/C9H12N2/c1-4-5-9-6-10-7(2)8(3)11-9/h4,6H,1,5H2,2-3H3
InChI_3D	1S/C9H12N2/c1-4-5-9-6-10-7(2)8(3)11-9/h4,6H,1,5H2,2-3H3
AuxInfo	1/0/N:5,7,8,6,9,1,3,4,2,10,11/rA:23nCCCCCCCCCNNHHHHHHHHHHHH/rB:d1;;s3;;d5;s3;s4;s2s6;s1d3;s2d4;s1;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-1.7378,3.0001,0;-1.7349,2.0001,0;2.6001,-.5012,0;2.6023,1.5026,0;-.8675,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;-.4327,-.2506,0;-2.1716,3.2488,0;-1.3055,3.2513,0;-2.1672,1.7488,0;2.8507,-.0685,0;2.3495,-.9339,0;3.0328,-.7518,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-1.1162,1.0689,0;-.6187,1.9363,0;
Duplicates	ChEBI192293_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192293_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192293_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192293_t0.sdf